# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_mo_CBPSinCR-05
_database_code_depnum_ccdc_archive 'CCDC 2222649'
loop_
_audit_author_name
_audit_author_address
'Eduardo C Escudero Adan'
;ICIQ
Spain
;
_audit_update_record             
;
2022-11-28 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70.20 H65.75 Cl9.90 N6.65 O7 P2'
_chemical_formula_weight         1527.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4152(7)
_cell_length_b                   15.5642(8)
_cell_length_c                   17.5903(9)
_cell_angle_alpha                78.4032(10)
_cell_angle_beta                 88.4949(10)
_cell_angle_gamma                76.6170(10)
_cell_volume                     3499.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.44

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.499
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.601032
_exptl_absorpt_correction_T_max  0.745548
_exptl_absorpt_process_details   'TWINABS 2008/4'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            15899
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.182
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             15899
_reflns_number_gt                12217
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2 v2014.9-0'
_computing_cell_refinement       'Bruker APEX2 v2014.9-0'
_computing_data_reduction        'Bruker APEX2 v2014.9-0'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'shelXle (Hübschle, Sheldrick and Dittirch, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0792P)²+3.7046P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15899
_refine_ls_number_parameters     1031
_refine_ls_number_restraints     357
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1714
_refine_ls_wR_factor_gt          0.1578
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8319(2) 0.6141(2) 0.93662(18) 0.0204(6) Uani 1 1 d . . . . .
C2 C 0.9063(3) 0.6223(2) 0.9848(2) 0.0254(7) Uani 1 1 d . . . . .
H2 H 0.942404 0.576272 1.025050 0.030 Uiso 1 1 calc R U . . .
C3 C 0.9199(3) 0.7115(2) 0.9640(2) 0.0264(7) Uani 1 1 d . . . . .
H3 H 0.966518 0.735872 0.988019 0.032 Uiso 1 1 calc R U . . .
C4 C 0.8538(2) 0.7565(2) 0.9030(2) 0.0234(7) Uani 1 1 d . . . . .
C5 C 0.8276(3) 0.8558(2) 0.8644(2) 0.0243(7) Uani 1 1 d . . . . .
C6 C 0.7117(2) 0.8946(2) 0.87387(19) 0.0213(6) Uani 1 1 d . . . . .
C7 C 0.6630(3) 0.8613(2) 0.94080(19) 0.0260(7) Uani 1 1 d . . . . .
H7 H 0.699951 0.812256 0.978274 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5614(3) 0.8992(3) 0.9529(2) 0.0313(8) Uani 1 1 d . . . . .
H8 H 0.530029 0.877227 0.999547 0.038 Uiso 1 1 calc R U . . .
C9 C 0.5049(3) 0.9684(2) 0.89823(19) 0.0280(7) Uani 1 1 d . . . . .
H9 H 0.434441 0.992799 0.905776 0.034 Uiso 1 1 calc R U . . .
C10 C 0.5535(3) 1.0017(2) 0.83192(18) 0.0231(7) Uani 1 1 d . . . . .
C11 C 0.6562(3) 0.9666(2) 0.81915(18) 0.0224(7) Uani 1 1 d . . . . .
H11 H 0.688201 0.991243 0.773833 0.027 Uiso 1 1 calc R U . . .
C12 C 0.3908(3) 1.1851(2) 0.66312(18) 0.0219(7) Uani 1 1 d . . . . .
C13 C 0.4031(3) 1.2731(2) 0.65035(18) 0.0237(7) Uani 1 1 d . . . . .
H13 H 0.469483 1.284316 0.652337 0.028 Uiso 1 1 calc R U . . .
C14 C 0.3180(3) 1.3441(2) 0.63476(19) 0.0264(7) Uani 1 1 d . . . . .
H14 H 0.326092 1.404276 0.626484 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2213(3) 1.3281(3) 0.6311(2) 0.0307(8) Uani 1 1 d . . . . .
H15 H 0.163267 1.377359 0.620354 0.037 Uiso 1 1 calc R U . . .
C16 C 0.2089(3) 1.2411(3) 0.6430(2) 0.0313(8) Uani 1 1 d . . . . .
H16 H 0.142293 1.230632 0.639567 0.038 Uiso 1 1 calc R U . . .
C17 C 0.2930(3) 1.1685(2) 0.6601(2) 0.0274(7) Uani 1 1 d . . . . .
H17 H 0.284171 1.108477 0.669645 0.033 Uiso 1 1 calc R U . . .
C18 C 0.8858(3) 0.9067(2) 0.9072(2) 0.0317(8) Uani 1 1 d . . . . .
H18A H 0.864441 0.971549 0.885877 0.048 Uiso 1 1 calc R U . . .
H18B H 0.959618 0.886028 0.900538 0.048 Uiso 1 1 calc R U . . .
H18C H 0.870388 0.895099 0.962636 0.048 Uiso 1 1 calc R U . . .
C19 C 0.8546(2) 0.8724(2) 0.7799(2) 0.0244(7) Uani 1 1 d . . . . .
C20 C 0.9039(3) 0.9350(3) 0.7381(2) 0.0321(8) Uani 1 1 d . . . . .
H20 H 0.936094 0.973705 0.759007 0.038 Uiso 1 1 calc R U . . .
C21 C 0.8979(3) 0.9314(3) 0.6584(2) 0.0350(9) Uani 1 1 d . . . . .
H21 H 0.924867 0.967694 0.616674 0.042 Uiso 1 1 calc R U . . .
C22 C 0.8462(3) 0.8662(2) 0.6521(2) 0.0251(7) Uani 1 1 d . . . . .
C23 C 0.8069(3) 0.8403(2) 0.5822(2) 0.0252(7) Uani 1 1 d . . . . .
C24 C 0.6885(3) 0.8646(2) 0.58043(19) 0.0234(7) Uani 1 1 d . . . . .
C25 C 0.6358(3) 0.9287(2) 0.62165(18) 0.0231(7) Uani 1 1 d . . . . .
H25 H 0.672504 0.956216 0.651528 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5297(3) 0.9517(2) 0.61843(18) 0.0229(7) Uani 1 1 d . . . . .
C27 C 0.4734(3) 0.9159(2) 0.5742(2) 0.0270(7) Uani 1 1 d . . . . .
H27 H 0.400634 0.933738 0.571925 0.032 Uiso 1 1 calc R U . . .
C28 C 0.5264(3) 0.8525(2) 0.5328(2) 0.0290(7) Uani 1 1 d . . . . .
H28 H 0.489346 0.826290 0.502054 0.035 Uiso 1 1 calc R U . . .
C29 C 0.6326(3) 0.8274(2) 0.53599(19) 0.0271(7) Uani 1 1 d . . . . .
H29 H 0.667488 0.784185 0.507396 0.032 Uiso 1 1 calc R U . . .
C30 C 0.8420(3) 0.8972(3) 0.5079(2) 0.0330(8) Uani 1 1 d . . . . .
H30A H 0.815918 0.882121 0.461913 0.050 Uiso 1 1 calc R U . . .
H30B H 0.917032 0.883934 0.507274 0.050 Uiso 1 1 calc R U . . .
H30C H 0.815186 0.961443 0.507548 0.050 Uiso 1 1 calc R U . . .
C31 C 0.8497(3) 0.7416(2) 0.58169(19) 0.0251(7) Uani 1 1 d . . . . .
C32 C 0.9303(3) 0.7000(3) 0.5432(2) 0.0349(9) Uani 1 1 d . . . . .
H32 H 0.973758 0.729030 0.508843 0.042 Uiso 1 1 calc R U . . .
C33 C 0.9378(3) 0.6051(3) 0.5635(2) 0.0330(8) Uani 1 1 d . . . . .
H33 H 0.986893 0.559772 0.545036 0.040 Uiso 1 1 calc R U . . .
C34 C 0.8615(3) 0.5911(2) 0.61455(19) 0.0235(7) Uani 1 1 d . . . . .
C35 C 0.8287(2) 0.5056(2) 0.65149(19) 0.0228(7) Uani 1 1 d . . . . .
C36 C 0.7134(2) 0.5164(2) 0.63458(18) 0.0219(7) Uani 1 1 d . . . . .
C37 C 0.6684(3) 0.5689(2) 0.56562(18) 0.0266(7) Uani 1 1 d . . . . .
H37 H 0.708141 0.600635 0.529885 0.032 Uiso 1 1 calc R U . . .
C38 C 0.5663(3) 0.5759(3) 0.5477(2) 0.0302(8) Uani 1 1 d . . . . .
H38 H 0.536640 0.612617 0.500282 0.036 Uiso 1 1 calc R U . . .
C39 C 0.5076(3) 0.5294(2) 0.59901(19) 0.0264(7) Uani 1 1 d . . . . .
H39 H 0.437708 0.533508 0.587324 0.032 Uiso 1 1 calc R U . . .
C40 C 0.5534(3) 0.4770(2) 0.66748(19) 0.0242(7) Uani 1 1 d . . . . .
C41 C 0.6545(3) 0.4678(2) 0.68573(19) 0.0225(7) Uani 1 1 d . . . . .
H41 H 0.684280 0.429170 0.732367 0.027 Uiso 1 1 calc R U . . .
C42 C 0.8882(3) 0.4276(2) 0.6135(2) 0.0281(7) Uani 1 1 d . . . . .
H42A H 0.869429 0.371380 0.637974 0.042 Uiso 1 1 calc R U . . .
H42B H 0.962054 0.420914 0.620480 0.042 Uiso 1 1 calc R U . . .
H42C H 0.870825 0.441315 0.557892 0.042 Uiso 1 1 calc R U . . .
C43 C 0.3783(3) 0.3647(2) 0.82503(19) 0.0251(7) Uani 1 1 d . . . . .
C44 C 0.3918(3) 0.2710(3) 0.84446(19) 0.0294(8) Uani 1 1 d . . . . .
H44 H 0.458795 0.232963 0.850487 0.035 Uiso 1 1 calc R U . . .
C45 C 0.3063(3) 0.2342(3) 0.8548(2) 0.0359(9) Uani 1 1 d . . . . .
H45 H 0.314730 0.170589 0.867700 0.043 Uiso 1 1 calc R U . . .
C46 C 0.2090(3) 0.2897(3) 0.8465(2) 0.0395(10) Uani 1 1 d . . . . .
H46 H 0.150842 0.264031 0.853810 0.047 Uiso 1 1 calc R U . . .
C47 C 0.1956(3) 0.3820(3) 0.8278(2) 0.0361(9) Uani 1 1 d . . . . .
H47 H 0.128418 0.419706 0.822644 0.043 Uiso 1 1 calc R U . . .
C48 C 0.2805(3) 0.4199(3) 0.8165(2) 0.0299(8) Uani 1 1 d . . . . .
H48 H 0.271441 0.483541 0.802910 0.036 Uiso 1 1 calc R U . . .
C49 C 0.8521(2) 0.4798(2) 0.73809(19) 0.0214(6) Uani 1 1 d . . . . .
C50 C 0.9069(3) 0.4012(2) 0.7832(2) 0.0279(7) Uani 1 1 d . . . . .
H50 H 0.946373 0.350585 0.764961 0.033 Uiso 1 1 calc R U . . .
C51 C 0.8938(3) 0.4093(2) 0.8620(2) 0.0257(7) Uani 1 1 d . . . . .
H51 H 0.922943 0.365061 0.905971 0.031 Uiso 1 1 calc R U . . .
C52 C 0.8320(2) 0.4921(2) 0.86337(19) 0.0206(6) Uani 1 1 d . . . . .
C53 C 0.7875(2) 0.5345(2) 0.93092(18) 0.0213(6) Uani 1 1 d . . . . .
C54 C 0.6694(2) 0.5617(2) 0.92495(17) 0.0182(6) Uani 1 1 d . . . . .
C55 C 0.6172(2) 0.5225(2) 0.87920(18) 0.0196(6) Uani 1 1 d . . . . .
H55 H 0.654575 0.482497 0.848740 0.024 Uiso 1 1 calc R U . . .
C56 C 0.5116(2) 0.5413(2) 0.87768(18) 0.0203(6) Uani 1 1 d . . . . .
C57 C 0.4541(2) 0.5980(2) 0.92191(19) 0.0224(7) Uani 1 1 d . . . . .
H57 H 0.381333 0.610345 0.920613 0.027 Uiso 1 1 calc R U . . .
C58 C 0.5061(3) 0.6366(2) 0.96844(19) 0.0236(7) Uani 1 1 d . . . . .
H58 H 0.468244 0.675373 0.999756 0.028 Uiso 1 1 calc R U . . .
C59 C 0.6122(2) 0.6195(2) 0.96988(18) 0.0222(7) Uani 1 1 d . . . . .
H59 H 0.646237 0.647165 1.001467 0.027 Uiso 1 1 calc R U . . .
C60 C 0.8137(3) 0.4633(2) 1.00697(19) 0.0250(7) Uani 1 1 d . . . . .
H60A H 0.786124 0.411026 1.003755 0.037 Uiso 1 1 calc R U . . .
H60B H 0.783289 0.489485 1.050813 0.037 Uiso 1 1 calc R U . . .
H60C H 0.888272 0.444195 1.014559 0.037 Uiso 1 1 calc R U . . .
P1 P 0.50157(7) 1.09555(6) 0.68799(5) 0.02163(18) Uani 1 1 d . . . . .
P2 P 0.48952(6) 0.40882(6) 0.80796(5) 0.02205(18) Uani 1 1 d . . . . .
O1 O 0.49383(18) 1.07446(16) 0.78022(13) 0.0263(5) Uani 1 1 d . . . . .
O2 O 0.59809(18) 1.11573(16) 0.65851(14) 0.0268(5) Uani 1 1 d . . . . .
O3 O 0.47379(17) 1.01000(16) 0.66457(14) 0.0247(5) Uani 1 1 d . . . . .
O4 O 0.48883(18) 0.43026(17) 0.71572(13) 0.0269(5) Uani 1 1 d . . . . .
O5 O 0.58384(18) 0.35058(16) 0.84573(14) 0.0267(5) Uani 1 1 d . . . . .
O6 O 0.45755(17) 0.50674(16) 0.82828(14) 0.0255(5) Uani 1 1 d . . . . .
N1 N 0.8005(2) 0.69692(18) 0.88651(16) 0.0216(6) Uani 1 1 d . . . . .
H1 H 0.753368 0.709355 0.849555 0.026 Uiso 1 1 calc R U . . .
N2 N 0.8214(2) 0.83110(18) 0.72677(16) 0.0218(6) Uani 1 1 d . . . . .
H2A H 0.788417 0.787633 0.738770 0.026 Uiso 1 1 calc R U . . .
N3 N 0.8086(2) 0.67490(18) 0.62545(15) 0.0214(6) Uani 1 1 d . . . . .
H3A H 0.756003 0.684373 0.656093 0.026 Uiso 1 1 calc R U . . .
N4 N 0.8081(2) 0.53505(18) 0.78789(16) 0.0213(6) Uani 1 1 d . . . . .
H4 H 0.770101 0.590029 0.773366 0.026 Uiso 1 1 calc R U . . .
N1B N 0.5275(13) 0.6887(14) 0.7000(10) 0.029(3) Uani 0.65 1 d . U P A 1
N3B N 0.3602(4) 0.6896(4) 0.6878(4) 0.0536(16) Uani 0.65 1 d . U P A 1
H3BN H 0.376591 0.654888 0.653394 0.064 Uiso 0.65 1 calc R U P A 1
H3CN H 0.295685 0.706682 0.700277 0.064 Uiso 0.65 1 calc R U P A 1
N2B N 0.4123(4) 0.7736(5) 0.7702(4) 0.0364(14) Uani 0.65 1 d . U P A 1
O1B O 0.6773(7) 0.7125(12) 0.7523(13) 0.0199(18) Uani 0.65 1 d D U P A 1
C1B C 0.5835(7) 0.7256(8) 0.7460(9) 0.0188(13) Uani 0.65 1 d D U P A 1
C2B C 0.4331(8) 0.7163(7) 0.7209(5) 0.037(2) Uani 0.65 1 d . U P A 1
C3B C 0.5111(7) 0.7902(9) 0.7919(7) 0.028(2) Uani 0.65 1 d . U P A 1
H3BA H 0.525201 0.772288 0.848494 0.033 Uiso 0.65 1 calc R U P A 1
H3BB H 0.514675 0.853826 0.773555 0.033 Uiso 0.65 1 calc R U P A 1
C4B C 0.3142(5) 0.8189(5) 0.7950(5) 0.0477(16) Uani 0.65 1 d . U P A 1
H4BA H 0.322939 0.834814 0.845808 0.057 Uiso 0.65 1 calc R U P A 1
H4BB H 0.267147 0.777576 0.801919 0.057 Uiso 0.65 1 calc R U P A 1
C5B C 0.2677(5) 0.9035(5) 0.7367(5) 0.0538(16) Uani 0.65 1 d D U P A 1
H5BA H 0.247907 0.886259 0.689038 0.065 Uiso 0.65 1 calc R U P A 1
H5BB H 0.320089 0.939145 0.722576 0.065 Uiso 0.65 1 calc R U P A 1
C6B C 0.1725(6) 0.9632(6) 0.7670(5) 0.059(2) Uani 0.65 1 d D U P A 1
H6BA H 0.121850 0.926298 0.783847 0.071 Uiso 0.65 1 calc R U P A 1
H6BB H 0.140797 1.012416 0.723730 0.071 Uiso 0.65 1 calc R U P A 1
C7B C 0.1956(6) 1.0052(5) 0.8356(5) 0.0612(18) Uani 0.65 1 d D U P A 1
H7BA H 0.224731 0.955790 0.879540 0.073 Uiso 0.65 1 calc R U P A 1
H7BB H 0.248373 1.039901 0.819391 0.073 Uiso 0.65 1 calc R U P A 1
C8B C 0.1022(7) 1.0675(5) 0.8640(5) 0.064(2) Uani 0.65 1 d D U P A 1
H8BA H 0.054256 1.031289 0.889130 0.077 Uiso 0.65 1 calc R U P A 1
H8BB H 0.124976 1.096848 0.903269 0.077 Uiso 0.65 1 calc R U P A 1
C9B C 0.0470(5) 1.1395(6) 0.7974(5) 0.0542(19) Uani 0.65 1 d D U P A 1
H9BA H -0.013010 1.177199 0.817109 0.081 Uiso 0.65 1 calc R U P A 1
H9BB H 0.024767 1.110572 0.758340 0.081 Uiso 0.65 1 calc R U P A 1
H9BC H 0.093473 1.177003 0.773864 0.081 Uiso 0.65 1 calc R U P A 1
C1B' C 0.5658(14) 0.7371(17) 0.7481(17) 0.0188(13) Uani 0.35 1 d D U P B 2
N1B' N 0.538(2) 0.688(2) 0.7080(19) 0.022(3) Uani 0.35 1 d . U P B 2
H1B' H 0.579035 0.645686 0.688741 0.027 Uiso 0.35 1 calc R U P B 2
C2B' C 0.4208(14) 0.7146(13) 0.6977(10) 0.031(3) Uani 0.35 1 d . U P B 2
H2B' H 0.378321 0.688432 0.671354 0.038 Uiso 0.35 1 calc R U P B 2
N2B' N 0.3906(10) 0.7897(9) 0.7381(7) 0.040(3) Uani 0.35 1 d . U P B 2
C3B' C 0.4896(15) 0.7935(19) 0.7823(14) 0.027(3) Uani 0.35 1 d . U P B 2
H3B' H 0.500170 0.855594 0.773365 0.033 Uiso 0.35 1 calc R U P B 2
H3C' H 0.486333 0.770299 0.838738 0.033 Uiso 0.35 1 calc R U P B 2
O1B' O 0.6594(14) 0.725(2) 0.751(2) 0.022(4) Uani 0.35 1 d D U P B 2
C1U C 0.1468(7) 0.9798(8) 0.7933(5) 0.047(3) Uani 0.3 1 d D U P C 2
H1U H 0.118012 0.927892 0.819538 0.056 Uiso 0.3 1 calc R U P C 2
Cl1U Cl 0.1522(3) 0.9836(3) 0.6923(2) 0.0488(9) Uani 0.3 1 d D U P C 2
Cl2U Cl 0.0683(3) 1.0812(4) 0.8092(4) 0.0665(13) Uani 0.3 1 d D U P C 2
Cl3U Cl 0.2711(3) 0.9676(3) 0.8292(2) 0.0578(10) Uani 0.3 1 d D U P C 2
Cl1R Cl 0.88144(9) 0.17926(8) 0.61922(8) 0.0542(3) Uani 1 1 d . . . . .
Cl2R Cl 0.69464(10) 0.30534(9) 0.55729(11) 0.0747(5) Uani 1 1 d . . . . .
Cl3R Cl 0.78938(18) 0.16211(10) 0.47983(8) 0.0906(6) Uani 1 1 d . . . . .
C1R C 0.7651(3) 0.1938(3) 0.5694(3) 0.0432(10) Uani 1 1 d . . . . .
H1R H 0.724064 0.153787 0.600701 0.052 Uiso 1 1 calc R U . . .
Cl1T Cl 0.09572(15) 0.75600(13) 0.71129(15) 0.0601(6) Uani 0.6 1 d D U P D 1
Cl2T Cl 0.0314(6) 0.6056(5) 0.7992(4) 0.0463(12) Uani 0.6 1 d D U P D 1
Cl3T Cl 0.16044(13) 0.58475(14) 0.66381(11) 0.0478(4) Uani 0.6 1 d D U P D 1
C1T C 0.0605(5) 0.6550(4) 0.7066(4) 0.0405(15) Uani 0.6 1 d D U P D 1
H1T H -0.002470 0.669946 0.672855 0.049 Uiso 0.6 1 calc R U P D 1
Cl4T Cl 0.1401(2) 0.7321(2) 0.83414(17) 0.0497(7) Uani 0.4 1 d D . P E 2
Cl5T Cl 0.1671(2) 0.6831(3) 0.68417(19) 0.0693(10) Uani 0.4 1 d D . P E 2
Cl6T Cl 0.0146(10) 0.6189(9) 0.7823(6) 0.057(2) Uani 0.4 1 d D U P E 2
C1T' C 0.0763(6) 0.7084(6) 0.7567(4) 0.043(2) Uani 0.4 1 d D U P E 2
H1T' H 0.023736 0.763876 0.733681 0.051 Uiso 0.4 1 calc R U P E 2
Cl1S Cl 0.77924(14) 0.17340(10) 0.81406(9) 0.0609(4) Uani 0.9 1 d D U P F 1
Cl2S Cl 0.67254(17) 0.12402(19) 0.95314(9) 0.0627(5) Uani 0.9 1 d D U P F 1
Cl3S Cl 0.86535(13) 0.17058(12) 0.96353(11) 0.0716(5) Uani 0.9 1 d D U P F 1
C1S C 0.7519(3) 0.1933(3) 0.9085(3) 0.0439(12) Uani 0.9 1 d D U P F 1
H1S H 0.715598 0.257823 0.905018 0.053 Uiso 0.9 1 calc R U P F 1
Cl4S Cl 0.8283(12) 0.1838(10) 0.8397(8) 0.068(4) Uani 0.1 1 d D U P G 2
Cl5S Cl 0.6771(18) 0.129(2) 0.9296(11) 0.0627(5) Uani 0.1 1 d D U P G 2
Cl6S Cl 0.8163(9) 0.2087(7) 0.9996(6) 0.040(2) Uani 0.1 1 d D U P G 2
C1S' C 0.7471(14) 0.2122(17) 0.9157(9) 0.043(8) Uani 0.1 1 d D U P G 2
H1S' H 0.700523 0.273054 0.898759 0.052 Uiso 0.1 1 calc R U P G 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.370(5) . ?
C1 N1 1.389(4) . ?
C1 C53 1.515(4) . ?
C2 C3 1.415(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(5) . ?
C3 H3 0.9500 . ?
C4 N1 1.372(4) . ?
C4 C5 1.520(5) . ?
C5 C19 1.507(5) . ?
C5 C18 1.537(5) . ?
C5 C6 1.549(5) . ?
C6 C7 1.397(5) . ?
C6 C11 1.398(4) . ?
C7 C8 1.384(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(5) . ?
C10 O1 1.399(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(5) . ?
C12 C17 1.399(5) . ?
C12 P1 1.781(3) . ?
C13 C14 1.382(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N2 1.372(4) . ?
C19 C20 1.383(5) . ?
C20 C21 1.418(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(5) . ?
C21 H21 0.9500 . ?
C22 N2 1.381(4) . ?
C22 C23 1.511(5) . ?
C23 C31 1.514(5) . ?
C23 C24 1.545(5) . ?
C23 C30 1.552(4) . ?
C24 C29 1.386(5) . ?
C24 C25 1.399(5) . ?
C25 C26 1.385(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.373(5) . ?
C26 O3 1.412(4) . ?
C27 C28 1.396(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.364(5) . ?
C31 N3 1.376(4) . ?
C32 C33 1.429(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.370(4) . ?
C33 H33 0.9500 . ?
C34 N3 1.381(4) . ?
C34 C35 1.515(4) . ?
C35 C49 1.517(5) . ?
C35 C36 1.546(4) . ?
C35 C42 1.552(5) . ?
C36 C37 1.383(5) . ?
C36 C41 1.404(4) . ?
C37 C38 1.388(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.380(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.370(5) . ?
C40 O4 1.415(4) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.385(5) . ?
C43 C44 1.399(5) . ?
C43 P2 1.777(3) . ?
C44 C45 1.389(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.377(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.393(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.376(5) . ?
C49 N4 1.377(4) . ?
C50 C51 1.420(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.365(5) . ?
C51 H51 0.9500 . ?
C52 N4 1.371(4) . ?
C52 C53 1.516(5) . ?
C53 C54 1.543(4) . ?
C53 C60 1.546(4) . ?
C54 C55 1.391(4) . ?
C54 C59 1.400(4) . ?
C55 C56 1.378(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.382(4) . ?
C56 O6 1.404(4) . ?
C57 C58 1.393(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.386(5) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
P1 O2 1.460(2) . ?
P1 O3 1.594(2) . ?
P1 O1 1.595(2) . ?
P2 O5 1.461(3) . ?
P2 O4 1.589(2) . ?
P2 O6 1.595(3) . ?
N1 H1 0.8800 . ?
N2 H2A 0.8800 . ?
N3 H3A 0.8800 . ?
N4 H4 0.8800 . ?
N1B C2B 1.31(2) . ?
N1B C1B 1.40(2) . ?
N3B C2B 1.337(10) . ?
N3B H3BN 0.8800 . ?
N3B H3CN 0.8800 . ?
N2B C2B 1.345(11) . ?
N2B C4B 1.443(9) . ?
N2B C3B 1.480(11) . ?
O1B C1B 1.231(6) . ?
C1B C3B 1.562(16) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B C5B 1.512(11) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B C6B 1.547(7) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B C7B 1.551(8) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B C8B 1.537(8) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B C9B 1.520(8) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C1B' O1B' 1.226(9) . ?
C1B' N1B' 1.25(4) . ?
C1B' C3B' 1.39(3) . ?
N1B' C2B' 1.53(4) . ?
N1B' H1B' 0.8800 . ?
C2B' N2B' 1.46(2) . ?
C2B' H2B' 0.9500 . ?
N2B' C3B' 1.57(2) . ?
C3B' H3B' 0.9900 . ?
C3B' H3C' 0.9900 . ?
C1U Cl2U 1.753(9) . ?
C1U Cl3U 1.754(9) . ?
C1U Cl1U 1.766(9) . ?
C1U H1U 1.0000 . ?
Cl1R C1R 1.756(5) . ?
Cl2R C1R 1.748(5) . ?
Cl3R C1R 1.744(5) . ?
C1R H1R 1.0000 . ?
Cl1T C1T 1.760(6) . ?
Cl2T C1T 1.732(7) . ?
Cl3T C1T 1.777(6) . ?
C1T H1T 1.0000 . ?
Cl4T C1T' 1.770(8) . ?
Cl5T C1T' 1.779(7) . ?
Cl6T C1T' 1.758(9) . ?
C1T' H1T' 1.0000 . ?
Cl1S C1S 1.764(5) . ?
Cl2S C1S 1.749(4) . ?
Cl3S C1S 1.752(4) . ?
C1S H1S 1.0000 . ?
Cl4S C1S' 1.762(11) . ?
Cl5S C1S' 1.746(11) . ?
Cl6S C1S' 1.749(10) . ?
C1S' H1S' 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 106.9(3) . . ?
C2 C1 C53 131.3(3) . . ?
N1 C1 C53 121.7(3) . . ?
C1 C2 C3 107.9(3) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 H2 126.0 . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
N1 C4 C3 107.1(3) . . ?
N1 C4 C5 122.3(3) . . ?
C3 C4 C5 130.1(3) . . ?
C19 C5 C4 113.2(3) . . ?
C19 C5 C18 108.6(3) . . ?
C4 C5 C18 108.9(3) . . ?
C19 C5 C6 110.2(3) . . ?
C4 C5 C6 108.7(3) . . ?
C18 C5 C6 107.0(3) . . ?
C7 C6 C11 119.0(3) . . ?
C7 C6 C5 119.6(3) . . ?
C11 C6 C5 121.3(3) . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 118.4(3) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C9 C10 C11 121.9(3) . . ?
C9 C10 O1 115.9(3) . . ?
C11 C10 O1 122.2(3) . . ?
C10 C11 C6 119.1(3) . . ?
C10 C11 H11 120.4 . . ?
C6 C11 H11 120.4 . . ?
C13 C12 C17 120.2(3) . . ?
C13 C12 P1 118.2(3) . . ?
C17 C12 P1 121.6(3) . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 119.1(3) . . ?
C16 C17 H17 120.5 . . ?
C12 C17 H17 120.5 . . ?
C5 C18 H18A 109.5 . . ?
C5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 C20 106.2(3) . . ?
N2 C19 C5 123.2(3) . . ?
C20 C19 C5 130.2(3) . . ?
C19 C20 C21 108.0(3) . . ?
C19 C20 H20 126.0 . . ?
C21 C20 H20 126.0 . . ?
C22 C21 C20 108.2(3) . . ?
C22 C21 H21 125.9 . . ?
C20 C21 H21 125.9 . . ?
C21 C22 N2 106.1(3) . . ?
C21 C22 C23 131.7(3) . . ?
N2 C22 C23 121.8(3) . . ?
C22 C23 C31 111.1(3) . . ?
C22 C23 C24 109.7(3) . . ?
C31 C23 C24 111.8(3) . . ?
C22 C23 C30 108.4(3) . . ?
C31 C23 C30 108.5(3) . . ?
C24 C23 C30 107.2(3) . . ?
C29 C24 C25 118.8(3) . . ?
C29 C24 C23 121.6(3) . . ?
C25 C24 C23 119.6(3) . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C27 C26 C25 122.5(3) . . ?
C27 C26 O3 116.5(3) . . ?
C25 C26 O3 120.9(3) . . ?
C26 C27 C28 117.8(3) . . ?
C26 C27 H27 121.1 . . ?
C28 C27 H27 121.1 . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C24 C29 C28 120.8(3) . . ?
C24 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C23 C30 H30A 109.5 . . ?
C23 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C23 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N3 107.1(3) . . ?
C32 C31 C23 130.9(3) . . ?
N3 C31 C23 122.0(3) . . ?
C31 C32 C33 107.9(3) . . ?
C31 C32 H32 126.0 . . ?
C33 C32 H32 126.0 . . ?
C34 C33 C32 107.7(3) . . ?
C34 C33 H33 126.1 . . ?
C32 C33 H33 126.1 . . ?
C33 C34 N3 106.8(3) . . ?
C33 C34 C35 131.1(3) . . ?
N3 C34 C35 122.0(3) . . ?
C34 C35 C49 111.9(3) . . ?
C34 C35 C36 110.0(3) . . ?
C49 C35 C36 111.0(2) . . ?
C34 C35 C42 108.5(3) . . ?
C49 C35 C42 108.2(3) . . ?
C36 C35 C42 107.1(3) . . ?
C37 C36 C41 118.7(3) . . ?
C37 C36 C35 120.3(3) . . ?
C41 C36 C35 120.8(3) . . ?
C36 C37 C38 121.1(3) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C39 C38 C37 120.1(3) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C38 118.2(3) . . ?
C40 C39 H39 120.9 . . ?
C38 C39 H39 120.9 . . ?
C41 C40 C39 122.6(3) . . ?
C41 C40 O4 122.7(3) . . ?
C39 C40 O4 114.6(3) . . ?
C40 C41 C36 119.1(3) . . ?
C40 C41 H41 120.4 . . ?
C36 C41 H41 120.4 . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 120.2(3) . . ?
C48 C43 P2 121.9(3) . . ?
C44 C43 P2 117.8(3) . . ?
C45 C44 C43 119.3(4) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C46 C45 C44 120.2(4) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C45 120.5(3) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C48 120.0(4) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C43 C48 C47 119.8(4) . . ?
C43 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C50 C49 N4 106.9(3) . . ?
C50 C49 C35 131.0(3) . . ?
N4 C49 C35 121.7(3) . . ?
C49 C50 C51 107.5(3) . . ?
C49 C50 H50 126.2 . . ?
C51 C50 H50 126.2 . . ?
C52 C51 C50 107.9(3) . . ?
C52 C51 H51 126.1 . . ?
C50 C51 H51 126.1 . . ?
C51 C52 N4 107.4(3) . . ?
C51 C52 C53 130.8(3) . . ?
N4 C52 C53 121.7(3) . . ?
C1 C53 C52 111.1(3) . . ?
C1 C53 C54 111.3(3) . . ?
C52 C53 C54 111.0(3) . . ?
C1 C53 C60 108.7(3) . . ?
C52 C53 C60 108.9(3) . . ?
C54 C53 C60 105.7(2) . . ?
C55 C54 C59 118.4(3) . . ?
C55 C54 C53 120.0(3) . . ?
C59 C54 C53 121.4(3) . . ?
C56 C55 C54 120.6(3) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C57 121.7(3) . . ?
C55 C56 O6 121.3(3) . . ?
C57 C56 O6 116.9(3) . . ?
C56 C57 C58 117.9(3) . . ?
C56 C57 H57 121.1 . . ?
C58 C57 H57 121.1 . . ?
C59 C58 C57 121.2(3) . . ?
C59 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
C58 C59 C54 120.2(3) . . ?
C58 C59 H59 119.9 . . ?
C54 C59 H59 119.9 . . ?
C53 C60 H60A 109.5 . . ?
C53 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C53 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O2 P1 O3 115.71(14) . . ?
O2 P1 O1 115.21(14) . . ?
O3 P1 O1 102.59(13) . . ?
O2 P1 C12 115.44(15) . . ?
O3 P1 C12 105.57(15) . . ?
O1 P1 C12 100.40(14) . . ?
O5 P2 O4 115.68(14) . . ?
O5 P2 O6 115.63(14) . . ?
O4 P2 O6 102.74(13) . . ?
O5 P2 C43 115.47(16) . . ?
O4 P2 C43 100.37(14) . . ?
O6 P2 C43 104.98(15) . . ?
C10 O1 P1 126.7(2) . . ?
C26 O3 P1 128.6(2) . . ?
C40 O4 P2 126.8(2) . . ?
C56 O6 P2 126.2(2) . . ?
C4 N1 C1 110.0(3) . . ?
C4 N1 H1 125.0 . . ?
C1 N1 H1 125.0 . . ?
C19 N2 C22 111.5(3) . . ?
C19 N2 H2A 124.2 . . ?
C22 N2 H2A 124.2 . . ?
C31 N3 C34 110.5(3) . . ?
C31 N3 H3A 124.7 . . ?
C34 N3 H3A 124.7 . . ?
C52 N4 C49 110.2(3) . . ?
C52 N4 H4 124.9 . . ?
C49 N4 H4 124.9 . . ?
C2B N1B C1B 102.9(13) . . ?
C2B N3B H3BN 120.0 . . ?
C2B N3B H3CN 120.0 . . ?
H3BN N3B H3CN 120.0 . . ?
C2B N2B C4B 129.1(7) . . ?
C2B N2B C3B 107.2(7) . . ?
C4B N2B C3B 123.5(7) . . ?
O1B C1B N1B 127.8(15) . . ?
O1B C1B C3B 120.8(13) . . ?
N1B C1B C3B 111.3(10) . . ?
N1B C2B N3B 117.3(10) . . ?
N1B C2B N2B 119.8(10) . . ?
N3B C2B N2B 122.8(8) . . ?
N2B C3B C1B 98.3(9) . . ?
N2B C3B H3BA 112.1 . . ?
C1B C3B H3BA 112.1 . . ?
N2B C3B H3BB 112.1 . . ?
C1B C3B H3BB 112.1 . . ?
H3BA C3B H3BB 109.7 . . ?
N2B C4B C5B 111.4(6) . . ?
N2B C4B H4BA 109.3 . . ?
C5B C4B H4BA 109.3 . . ?
N2B C4B H4BB 109.3 . . ?
C5B C4B H4BB 109.3 . . ?
H4BA C4B H4BB 108.0 . . ?
C4B C5B C6B 113.3(7) . . ?
C4B C5B H5BA 108.9 . . ?
C6B C5B H5BA 108.9 . . ?
C4B C5B H5BB 108.9 . . ?
C6B C5B H5BB 108.9 . . ?
H5BA C5B H5BB 107.7 . . ?
C5B C6B C7B 114.3(6) . . ?
C5B C6B H6BA 108.7 . . ?
C7B C6B H6BA 108.7 . . ?
C5B C6B H6BB 108.7 . . ?
C7B C6B H6BB 108.7 . . ?
H6BA C6B H6BB 107.6 . . ?
C8B C7B C6B 114.7(7) . . ?
C8B C7B H7BA 108.6 . . ?
C6B C7B H7BA 108.6 . . ?
C8B C7B H7BB 108.6 . . ?
C6B C7B H7BB 108.6 . . ?
H7BA C7B H7BB 107.6 . . ?
C9B C8B C7B 111.3(7) . . ?
C9B C8B H8BA 109.4 . . ?
C7B C8B H8BA 109.4 . . ?
C9B C8B H8BB 109.4 . . ?
C7B C8B H8BB 109.4 . . ?
H8BA C8B H8BB 108.0 . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
O1B' C1B' N1B' 112(3) . . ?
O1B' C1B' C3B' 131(3) . . ?
N1B' C1B' C3B' 117(2) . . ?
C1B' N1B' C2B' 110(3) . . ?
C1B' N1B' H1B' 125.1 . . ?
C2B' N1B' H1B' 125.1 . . ?
N2B' C2B' N1B' 103.1(18) . . ?
N2B' C2B' H2B' 128.4 . . ?
N1B' C2B' H2B' 128.4 . . ?
C2B' N2B' C3B' 106.3(14) . . ?
C1B' C3B' N2B' 102(2) . . ?
C1B' C3B' H3B' 111.5 . . ?
N2B' C3B' H3B' 111.5 . . ?
C1B' C3B' H3C' 111.5 . . ?
N2B' C3B' H3C' 111.5 . . ?
H3B' C3B' H3C' 109.3 . . ?
Cl2U C1U Cl3U 109.8(6) . . ?
Cl2U C1U Cl1U 108.4(6) . . ?
Cl3U C1U Cl1U 108.7(5) . . ?
Cl2U C1U H1U 110.0 . . ?
Cl3U C1U H1U 110.0 . . ?
Cl1U C1U H1U 110.0 . . ?
Cl3R C1R Cl2R 110.8(3) . . ?
Cl3R C1R Cl1R 109.6(2) . . ?
Cl2R C1R Cl1R 110.9(2) . . ?
Cl3R C1R H1R 108.5 . . ?
Cl2R C1R H1R 108.5 . . ?
Cl1R C1R H1R 108.5 . . ?
Cl2T C1T Cl1T 108.4(4) . . ?
Cl2T C1T Cl3T 113.5(5) . . ?
Cl1T C1T Cl3T 109.4(3) . . ?
Cl2T C1T H1T 108.5 . . ?
Cl1T C1T H1T 108.5 . . ?
Cl3T C1T H1T 108.5 . . ?
Cl6T C1T' Cl4T 115.1(6) . . ?
Cl6T C1T' Cl5T 108.4(7) . . ?
Cl4T C1T' Cl5T 108.6(4) . . ?
Cl6T C1T' H1T' 108.2 . . ?
Cl4T C1T' H1T' 108.2 . . ?
Cl5T C1T' H1T' 108.2 . . ?
Cl2S C1S Cl3S 109.7(2) . . ?
Cl2S C1S Cl1S 109.2(3) . . ?
Cl3S C1S Cl1S 110.4(3) . . ?
Cl2S C1S H1S 109.2 . . ?
Cl3S C1S H1S 109.2 . . ?
Cl1S C1S H1S 109.2 . . ?
Cl5S C1S' Cl6S 111.6(11) . . ?
Cl5S C1S' Cl4S 102.0(10) . . ?
Cl6S C1S' Cl4S 112.0(11) . . ?
Cl5S C1S' H1S' 110.3 . . ?
Cl6S C1S' H1S' 110.3 . . ?
Cl4S C1S' H1S' 110.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.3(4) . . . . ?
C53 C1 C2 C3 178.7(3) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C3 C4 N1 0.1(4) . . . . ?
C2 C3 C4 C5 172.0(3) . . . . ?
N1 C4 C5 C19 -70.6(4) . . . . ?
C3 C4 C5 C19 118.5(4) . . . . ?
N1 C4 C5 C18 168.5(3) . . . . ?
C3 C4 C5 C18 -2.4(5) . . . . ?
N1 C4 C5 C6 52.2(4) . . . . ?
C3 C4 C5 C6 -118.7(4) . . . . ?
C19 C5 C6 C7 157.9(3) . . . . ?
C4 C5 C6 C7 33.4(4) . . . . ?
C18 C5 C6 C7 -84.2(4) . . . . ?
C19 C5 C6 C11 -26.5(4) . . . . ?
C4 C5 C6 C11 -151.0(3) . . . . ?
C18 C5 C6 C11 91.5(4) . . . . ?
C11 C6 C7 C8 -0.2(5) . . . . ?
C5 C6 C7 C8 175.5(3) . . . . ?
C6 C7 C8 C9 2.2(6) . . . . ?
C7 C8 C9 C10 -2.4(6) . . . . ?
C8 C9 C10 C11 0.7(5) . . . . ?
C8 C9 C10 O1 -177.2(3) . . . . ?
C9 C10 C11 C6 1.3(5) . . . . ?
O1 C10 C11 C6 179.0(3) . . . . ?
C7 C6 C11 C10 -1.5(5) . . . . ?
C5 C6 C11 C10 -177.1(3) . . . . ?
C17 C12 C13 C14 0.1(5) . . . . ?
P1 C12 C13 C14 -176.8(2) . . . . ?
C12 C13 C14 C15 -0.6(5) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C14 C15 C16 C17 1.1(5) . . . . ?
C15 C16 C17 C12 -1.6(5) . . . . ?
C13 C12 C17 C16 1.0(5) . . . . ?
P1 C12 C17 C16 177.8(3) . . . . ?
C4 C5 C19 N2 53.9(4) . . . . ?
C18 C5 C19 N2 175.0(3) . . . . ?
C6 C5 C19 N2 -68.1(4) . . . . ?
C4 C5 C19 C20 -134.2(4) . . . . ?
C18 C5 C19 C20 -13.1(5) . . . . ?
C6 C5 C19 C20 103.8(4) . . . . ?
N2 C19 C20 C21 1.0(4) . . . . ?
C5 C19 C20 C21 -171.9(4) . . . . ?
C19 C20 C21 C22 -0.7(5) . . . . ?
C20 C21 C22 N2 0.0(4) . . . . ?
C20 C21 C22 C23 172.0(4) . . . . ?
C21 C22 C23 C31 123.9(4) . . . . ?
N2 C22 C23 C31 -65.2(4) . . . . ?
C21 C22 C23 C24 -111.9(4) . . . . ?
N2 C22 C23 C24 58.9(4) . . . . ?
C21 C22 C23 C30 4.8(5) . . . . ?
N2 C22 C23 C30 175.6(3) . . . . ?
C22 C23 C24 C29 -162.4(3) . . . . ?
C31 C23 C24 C29 -38.7(4) . . . . ?
C30 C23 C24 C29 80.1(4) . . . . ?
C22 C23 C24 C25 20.6(4) . . . . ?
C31 C23 C24 C25 144.3(3) . . . . ?
C30 C23 C24 C25 -96.9(3) . . . . ?
C29 C24 C25 C26 1.5(5) . . . . ?
C23 C24 C25 C26 178.6(3) . . . . ?
C24 C25 C26 C27 -2.0(5) . . . . ?
C24 C25 C26 O3 174.4(3) . . . . ?
C25 C26 C27 C28 1.5(5) . . . . ?
O3 C26 C27 C28 -175.0(3) . . . . ?
C26 C27 C28 C29 -0.5(5) . . . . ?
C25 C24 C29 C28 -0.5(5) . . . . ?
C23 C24 C29 C28 -177.6(3) . . . . ?
C27 C28 C29 C24 0.0(5) . . . . ?
C22 C23 C31 C32 -98.1(5) . . . . ?
C24 C23 C31 C32 138.9(4) . . . . ?
C30 C23 C31 C32 20.9(5) . . . . ?
C22 C23 C31 N3 81.1(4) . . . . ?
C24 C23 C31 N3 -41.9(4) . . . . ?
C30 C23 C31 N3 -159.9(3) . . . . ?
N3 C31 C32 C33 0.6(4) . . . . ?
C23 C31 C32 C33 179.9(4) . . . . ?
C31 C32 C33 C34 -0.3(5) . . . . ?
C32 C33 C34 N3 -0.1(4) . . . . ?
C32 C33 C34 C35 175.9(4) . . . . ?
C33 C34 C35 C49 111.4(4) . . . . ?
N3 C34 C35 C49 -73.2(4) . . . . ?
C33 C34 C35 C36 -124.8(4) . . . . ?
N3 C34 C35 C36 50.7(4) . . . . ?
C33 C34 C35 C42 -7.9(5) . . . . ?
N3 C34 C35 C42 167.5(3) . . . . ?
C34 C35 C36 C37 32.6(4) . . . . ?
C49 C35 C36 C37 156.9(3) . . . . ?
C42 C35 C36 C37 -85.2(4) . . . . ?
C34 C35 C36 C41 -152.5(3) . . . . ?
C49 C35 C36 C41 -28.2(4) . . . . ?
C42 C35 C36 C41 89.7(4) . . . . ?
C41 C36 C37 C38 1.8(5) . . . . ?
C35 C36 C37 C38 176.8(3) . . . . ?
C36 C37 C38 C39 -0.5(6) . . . . ?
C37 C38 C39 C40 0.2(6) . . . . ?
C38 C39 C40 C41 -1.4(5) . . . . ?
C38 C39 C40 O4 -178.7(3) . . . . ?
C39 C40 C41 C36 2.7(5) . . . . ?
O4 C40 C41 C36 179.8(3) . . . . ?
C37 C36 C41 C40 -2.9(5) . . . . ?
C35 C36 C41 C40 -177.9(3) . . . . ?
C48 C43 C44 C45 0.2(5) . . . . ?
P2 C43 C44 C45 -177.2(3) . . . . ?
C43 C44 C45 C46 -0.4(5) . . . . ?
C44 C45 C46 C47 0.1(6) . . . . ?
C45 C46 C47 C48 0.5(6) . . . . ?
C44 C43 C48 C47 0.5(5) . . . . ?
P2 C43 C48 C47 177.7(3) . . . . ?
C46 C47 C48 C43 -0.8(5) . . . . ?
C34 C35 C49 C50 -125.1(4) . . . . ?
C36 C35 C49 C50 111.6(4) . . . . ?
C42 C35 C49 C50 -5.6(5) . . . . ?
C34 C35 C49 N4 62.1(4) . . . . ?
C36 C35 C49 N4 -61.2(4) . . . . ?
C42 C35 C49 N4 -178.4(3) . . . . ?
N4 C49 C50 C51 0.9(4) . . . . ?
C35 C49 C50 C51 -172.7(3) . . . . ?
C49 C50 C51 C52 -0.1(4) . . . . ?
C50 C51 C52 N4 -0.7(4) . . . . ?
C50 C51 C52 C53 175.7(3) . . . . ?
C2 C1 C53 C52 -101.8(4) . . . . ?
N1 C1 C53 C52 76.3(4) . . . . ?
C2 C1 C53 C54 133.9(4) . . . . ?
N1 C1 C53 C54 -47.9(4) . . . . ?
C2 C1 C53 C60 18.0(5) . . . . ?
N1 C1 C53 C60 -163.9(3) . . . . ?
C51 C52 C53 C1 113.7(4) . . . . ?
N4 C52 C53 C1 -70.2(4) . . . . ?
C51 C52 C53 C54 -121.8(4) . . . . ?
N4 C52 C53 C54 54.2(4) . . . . ?
C51 C52 C53 C60 -5.9(5) . . . . ?
N4 C52 C53 C60 170.2(3) . . . . ?
C1 C53 C54 C55 144.4(3) . . . . ?
C52 C53 C54 C55 20.1(4) . . . . ?
C60 C53 C54 C55 -97.8(3) . . . . ?
C1 C53 C54 C59 -41.2(4) . . . . ?
C52 C53 C54 C59 -165.5(3) . . . . ?
C60 C53 C54 C59 76.6(4) . . . . ?
C59 C54 C55 C56 0.7(4) . . . . ?
C53 C54 C55 C56 175.3(3) . . . . ?
C54 C55 C56 C57 -1.0(5) . . . . ?
C54 C55 C56 O6 176.1(3) . . . . ?
C55 C56 C57 C58 0.3(5) . . . . ?
O6 C56 C57 C58 -176.9(3) . . . . ?
C56 C57 C58 C59 0.6(5) . . . . ?
C57 C58 C59 C54 -0.9(5) . . . . ?
C55 C54 C59 C58 0.2(4) . . . . ?
C53 C54 C59 C58 -174.4(3) . . . . ?
C13 C12 P1 O2 -28.0(3) . . . . ?
C17 C12 P1 O2 155.2(3) . . . . ?
C13 C12 P1 O3 -157.1(2) . . . . ?
C17 C12 P1 O3 26.1(3) . . . . ?
C13 C12 P1 O1 96.5(3) . . . . ?
C17 C12 P1 O1 -80.3(3) . . . . ?
C48 C43 P2 O5 157.9(3) . . . . ?
C44 C43 P2 O5 -24.7(3) . . . . ?
C48 C43 P2 O4 -76.9(3) . . . . ?
C44 C43 P2 O4 100.4(3) . . . . ?
C48 C43 P2 O6 29.4(3) . . . . ?
C44 C43 P2 O6 -153.3(3) . . . . ?
C9 C10 O1 P1 -146.9(3) . . . . ?
C11 C10 O1 P1 35.2(5) . . . . ?
O2 P1 O1 C10 -64.3(3) . . . . ?
O3 P1 O1 C10 62.4(3) . . . . ?
C12 P1 O1 C10 171.0(3) . . . . ?
C27 C26 O3 P1 -147.1(3) . . . . ?
C25 C26 O3 P1 36.3(4) . . . . ?
O2 P1 O3 C26 -0.7(3) . . . . ?
O1 P1 O3 C26 -127.0(3) . . . . ?
C12 P1 O3 C26 128.3(3) . . . . ?
C41 C40 O4 P2 37.3(5) . . . . ?
C39 C40 O4 P2 -145.4(3) . . . . ?
O5 P2 O4 C40 -63.0(3) . . . . ?
O6 P2 O4 C40 64.0(3) . . . . ?
C43 P2 O4 C40 172.1(3) . . . . ?
C55 C56 O6 P2 38.3(4) . . . . ?
C57 C56 O6 P2 -144.6(2) . . . . ?
O5 P2 O6 C56 0.7(3) . . . . ?
O4 P2 O6 C56 -126.3(2) . . . . ?
C43 P2 O6 C56 129.1(2) . . . . ?
C3 C4 N1 C1 0.2(4) . . . . ?
C5 C4 N1 C1 -172.6(3) . . . . ?
C2 C1 N1 C4 -0.3(4) . . . . ?
C53 C1 N1 C4 -178.8(3) . . . . ?
C20 C19 N2 C22 -1.0(4) . . . . ?
C5 C19 N2 C22 172.5(3) . . . . ?
C21 C22 N2 C19 0.6(4) . . . . ?
C23 C22 N2 C19 -172.3(3) . . . . ?
C32 C31 N3 C34 -0.7(4) . . . . ?
C23 C31 N3 C34 179.9(3) . . . . ?
C33 C34 N3 C31 0.5(4) . . . . ?
C35 C34 N3 C31 -175.9(3) . . . . ?
C51 C52 N4 C49 1.4(3) . . . . ?
C53 C52 N4 C49 -175.5(3) . . . . ?
C50 C49 N4 C52 -1.4(3) . . . . ?
C35 C49 N4 C52 172.9(3) . . . . ?
C2B N1B C1B O1B 173.3(17) . . . . ?
C2B N1B C1B C3B -6.9(18) . . . . ?
C1B N1B C2B N3B -178.5(11) . . . . ?
C1B N1B C2B N2B 5.6(19) . . . . ?
C4B N2B C2B N1B 173.5(12) . . . . ?
C3B N2B C2B N1B -1.8(15) . . . . ?
C4B N2B C2B N3B -2.2(14) . . . . ?
C3B N2B C2B N3B -177.5(9) . . . . ?
C2B N2B C3B C1B -2.5(10) . . . . ?
C4B N2B C3B C1B -178.2(8) . . . . ?
O1B C1B C3B N2B -174.3(15) . . . . ?
N1B C1B C3B N2B 5.8(15) . . . . ?
C2B N2B C4B C5B -82.8(10) . . . . ?
C3B N2B C4B C5B 91.9(10) . . . . ?
N2B C4B C5B C6B -169.7(6) . . . . ?
C4B C5B C6B C7B 66.1(9) . . . . ?
C5B C6B C7B C8B 177.7(7) . . . . ?
C6B C7B C8B C9B -52.4(11) . . . . ?
O1B' C1B' N1B' C2B' -173(3) . . . . ?
C3B' C1B' N1B' C2B' 8(4) . . . . ?
C1B' N1B' C2B' N2B' 2(3) . . . . ?
N1B' C2B' N2B' C3B' -9(2) . . . . ?
O1B' C1B' C3B' N2B' 167(3) . . . . ?
N1B' C1B' C3B' N2B' -13(3) . . . . ?
C2B' N2B' C3B' C1B' 13(2) . . . . ?

_refine_diff_density_max         0.931
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.083

